TítuloAn ontological approach to represent molecular structure information
Publication TypeConference Paper
Year of Publication2005
AuthorsArmengol E, Plaza E
EditorOliveira J.L., Maojo V., Martin-Sanchez F., A. Pereira S
Conference NameLecture Notes in Computer Science. Lecture Notes in Bioinformatics
Volume3745
EditorialSpringer
Paginación394 - 304
Resumen

Current approaches using Artificial Intelligence techniques applied to chemistry use representations inherited from existing tools. These tools describe chemical compounds with a set of structure-activity relationship (SAR) descriptors because they were developed mainly for the task of drug design. We propose an ontology based on the chemical nomenclature as a way to capture the concepts commonly used by chemists in describing molecular structure of the compounds. In this paper we formally specify the concepts and relationships of the chemical nomenclature in a comprehensive ontology using a form of relational representation called feature terms. We also provide several examples of describing chemical compounds using this ontology and compare our proposal with other SAR based approaches.